methyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate

C14H16FNO2 — CID 164673302

IUPACmethyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate
SMILESC=C(/C=C/c1ccc(F)cc1)[C@](C)(N)C(=O)OC
InChIInChI=1S/C14H16FNO2/c1-10(14(2,16)13(17)18-3)4-5-11-6-8-12(15)9-7-11/h4-9H,1,16H2,2-3H3/b5-4+/t14-/m0/s1
InChIKeySSORSWVHHSABTD-NNTXTVRGSA-N
MW249.28 g/mol
LogP2.29
Rot. Bonds4

About methyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate

methyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate (PubChem CID 164673302) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is methyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate
PubChem CID164673302
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Namemethyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate
SMILESC=C(/C=C/c1ccc(F)cc1)[C@](C)(N)C(=O)OC
InChIInChI=1S/C14H16FNO2/c1-10(14(2,16)13(17)18-3)4-5-11-6-8-12(15)9-7-11/h4-9H,1,16H2,2-3H3/b5-4+/t14-/m0/s1
InChIKeySSORSWVHHSABTD-NNTXTVRGSA-N
XLogP2.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate?
The IUPAC name of methyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate (CID 164673302) is methyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate.
What is the SMILES notation for methyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate?
The canonical SMILES for methyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate is C=C(/C=C/c1ccc(F)cc1)[C@](C)(N)C(=O)OC.
What is the InChIKey of methyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate?
The InChIKey is SSORSWVHHSABTD-NNTXTVRGSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-10(14(2,16)13(17)18-3)4-5-11-6-8-12(15)9-7-11/h4-9H,1,16H2,2-3H3/b5-4+/t14-/m0/s1.
What are the key properties of methyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate?
methyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate has a molecular weight of 249.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate is sourced from PubChem (CID 164673302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).